3-O-(2,2-dimethyl-6-propan-2-ylpiperidin-4-yl) 1-O-[2,6-di(propan-2-yl)piperidin-4-yl] propanedioate

C24H44N2O4 — CID 121244446

IUPAC3-O-(2,2-dimethyl-6-propan-2-ylpiperidin-4-yl) 1-O-[2,6-di(propan-2-yl)piperidin-4-yl] propanedioate
SMILESCC(C)C1CC(OC(=O)CC(=O)OC2CC(C(C)C)NC(C)(C)C2)CC(C(C)C)N1
InChIInChI=1S/C24H44N2O4/c1-14(2)19-9-17(10-20(25-19)15(3)4)29-22(27)12-23(28)30-18-11-21(16(5)6)26-24(7,8)13-18/h14-21,25-26H,9-13H2,1-8H3
InChIKeyTUBZTBPUHUGNSE-UHFFFAOYSA-N
MW424.63 g/mol
LogP3.82
Rot. Bonds7

About 3-O-(2,2-dimethyl-6-propan-2-ylpiperidin-4-yl) 1-O-[2,6-di(propan-2-yl)piperidin-4-yl] propanedioate

3-O-(2,2-dimethyl-6-propan-2-ylpiperidin-4-yl) 1-O-[2,6-di(propan-2-yl)piperidin-4-yl] propanedioate (PubChem CID 121244446) has the molecular formula C24H44N2O4 and a molecular weight of 424.63 g/mol. Its IUPAC name is 3-O-(2,2-dimethyl-6-propan-2-ylpiperidin-4-yl) 1-O-[2,6-di(propan-2-yl)piperidin-4-yl] propanedioate.

Molecular Properties

Compound Name3-O-(2,2-dimethyl-6-propan-2-ylpiperidin-4-yl) 1-O-[2,6-di(propan-2-yl)piperidin-4-yl] propanedioate
PubChem CID121244446
Molecular FormulaC24H44N2O4
Molecular Weight424.63 g/mol
Exact Mass424.33
IUPAC Name3-O-(2,2-dimethyl-6-propan-2-ylpiperidin-4-yl) 1-O-[2,6-di(propan-2-yl)piperidin-4-yl] propanedioate
SMILESCC(C)C1CC(OC(=O)CC(=O)OC2CC(C(C)C)NC(C)(C)C2)CC(C(C)C)N1
InChIInChI=1S/C24H44N2O4/c1-14(2)19-9-17(10-20(25-19)15(3)4)29-22(27)12-23(28)30-18-11-21(16(5)6)26-24(7,8)13-18/h14-21,25-26H,9-13H2,1-8H3
InChIKeyTUBZTBPUHUGNSE-UHFFFAOYSA-N
XLogP3.82
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.63
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-O-(2,2-dimethyl-6-propan-2-ylpiperidin-4-yl) 1-O-[2,6-di(propan-2-yl)piperidin-4-yl] propanedioate?
The IUPAC name of 3-O-(2,2-dimethyl-6-propan-2-ylpiperidin-4-yl) 1-O-[2,6-di(propan-2-yl)piperidin-4-yl] propanedioate (CID 121244446) is 3-O-(2,2-dimethyl-6-propan-2-ylpiperidin-4-yl) 1-O-[2,6-di(propan-2-yl)piperidin-4-yl] propanedioate.
What is the SMILES notation for 3-O-(2,2-dimethyl-6-propan-2-ylpiperidin-4-yl) 1-O-[2,6-di(propan-2-yl)piperidin-4-yl] propanedioate?
The canonical SMILES for 3-O-(2,2-dimethyl-6-propan-2-ylpiperidin-4-yl) 1-O-[2,6-di(propan-2-yl)piperidin-4-yl] propanedioate is CC(C)C1CC(OC(=O)CC(=O)OC2CC(C(C)C)NC(C)(C)C2)CC(C(C)C)N1.
What is the InChIKey of 3-O-(2,2-dimethyl-6-propan-2-ylpiperidin-4-yl) 1-O-[2,6-di(propan-2-yl)piperidin-4-yl] propanedioate?
The InChIKey is TUBZTBPUHUGNSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44N2O4/c1-14(2)19-9-17(10-20(25-19)15(3)4)29-22(27)12-23(28)30-18-11-21(16(5)6)26-24(7,8)13-18/h14-21,25-26H,9-13H2,1-8H3.
What are the key properties of 3-O-(2,2-dimethyl-6-propan-2-ylpiperidin-4-yl) 1-O-[2,6-di(propan-2-yl)piperidin-4-yl] propanedioate?
3-O-(2,2-dimethyl-6-propan-2-ylpiperidin-4-yl) 1-O-[2,6-di(propan-2-yl)piperidin-4-yl] propanedioate has a molecular weight of 424.63 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-(2,2-dimethyl-6-propan-2-ylpiperidin-4-yl) 1-O-[2,6-di(propan-2-yl)piperidin-4-yl] propanedioate is sourced from PubChem (CID 121244446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).